Bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate

C₃₀H₃₄N₅O₁₁Yb — CID 139160514

About Bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate

Bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate (PubChem CID 139160514) has the molecular formula C₃₀H₃₄N₅O₁₁Yb and a molecular weight of 813.67 g/mol. Its IUPAC name is bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate.

Molecular Properties

• Compound Name: Bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate
• PubChem CID: 139160514
• Molecular Formula: C₃₀H₃₄N₅O₁₁Yb
• Molecular Weight: 813.67 g/mol
• Exact Mass: 814.16
• IUPAC Name: bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate
• SMILES: CC[NH+](CC)CC.O.O.O.O=C([O-])c1cccc(-c2cccc(C(=O)[O-])n2)n1.O=C([O-])c1cccc(-c2cccc(C(=O)[O-])n2)n1.[Yb+3]
• InChI: InChI=1S/2C12H8N2O4.C6H15N.3H2O.Yb/c2*15-11(16)9-5-1-3-7(13-9)8-4-2-6-10(14-8)12(17)18;1-4-7(5-2)6-3;;;;/h2*1-6H,(H,15,16)(H,17,18);4-6H2,1-3H3;3*1H2;/q;;;;;;+3/p-3
• InChIKey: PBATWBMGFWTHCX-UHFFFAOYSA-K
• XLogP: -4.80
• TPSA: 311.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.67
LogP ≤ 5	-4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of Bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate?

The IUPAC name of Bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate (CID 139160514) is bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate.

What is the SMILES notation for Bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate?

The canonical SMILES for Bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate is CC[NH+](CC)CC.O.O.O.O=C([O-])c1cccc(-c2cccc(C(=O)[O-])n2)n1.O=C([O-])c1cccc(-c2cccc(C(=O)[O-])n2)n1.[Yb+3].

What is the InChIKey of Bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate?

The InChIKey is PBATWBMGFWTHCX-UHFFFAOYSA-K. The full InChI is InChI=1S/2C12H8N2O4.C6H15N.3H2O.Yb/c2*15-11(16)9-5-1-3-7(13-9)8-4-2-6-10(14-8)12(17)18;1-4-7(5-2)6-3;;;;/h2*1-6H,(H,15,16)(H,17,18);4-6H2,1-3H3;3*1H2;/q;;;;;;+3/p-3.

What are the key properties of Bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate?

Bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate has a molecular weight of 813.67 g/mol, XLogP of -4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate is sourced from PubChem (CID 139160514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139160514 — identifiers, structure, computed properties (public domain)

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